Role of interlayer coupling in ultra thin MoS2

Yingchun Cheng, Zhiyong Zhu, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

33 Scopus citations

Abstract

The effects of interlayer coupling on the vibrational and electronic properties of ultra thin MoS 2 were studied by ab initio calculations. For smaller slab thickness, the interlayer distance is significantly elongated because of reduced interlayer coupling. This explains the anomalous thickness dependence of the lattice vibrations observed by Lee et al. (ACS Nano, 2010, 4, 2695). The absence of interlayer coupling in mono-layer MoS 2 induces a transition from direct to indirect band gap behaviour. Our results demonstrate a strong interplay between the intralayer chemical bonding and the interlayer van-der-Waals interaction. This journal is © 2012 The Royal Society of Chemistry.
Original languageEnglish (US)
Pages (from-to)7798
JournalRSC Advances
Volume2
Issue number20
DOIs
StatePublished - 2012

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Chemistry(all)

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